3-fluoro-5-nitrobenzoic acid

C7H4FNO4 — CID 2759047

IUPAC3-fluoro-5-nitrobenzoic acid
SMILESO=C(O)c1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C7H4FNO4/c8-5-1-4(7(10)11)2-6(3-5)9(12)13/h1-3H,(H,10,11)
InChIKeyVIPUIECMSDQUIK-UHFFFAOYSA-N
MW185.11 g/mol
LogP1.43
Rot. Bonds2

About 3-fluoro-5-nitrobenzoic acid

3-fluoro-5-nitrobenzoic acid (PubChem CID 2759047) has the molecular formula C7H4FNO4 and a molecular weight of 185.11 g/mol. Its IUPAC name is 3-fluoro-5-nitrobenzoic acid.

Molecular Properties

Compound Name3-fluoro-5-nitrobenzoic acid
PubChem CID2759047
Molecular FormulaC7H4FNO4
Molecular Weight185.11 g/mol
Exact Mass185.01
IUPAC Name3-fluoro-5-nitrobenzoic acid
SMILESO=C(O)c1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C7H4FNO4/c8-5-1-4(7(10)11)2-6(3-5)9(12)13/h1-3H,(H,10,11)
InChIKeyVIPUIECMSDQUIK-UHFFFAOYSA-N
XLogP1.43
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.11
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-nitrobenzoic acid?
The IUPAC name of 3-fluoro-5-nitrobenzoic acid (CID 2759047) is 3-fluoro-5-nitrobenzoic acid.
What is the SMILES notation for 3-fluoro-5-nitrobenzoic acid?
The canonical SMILES for 3-fluoro-5-nitrobenzoic acid is O=C(O)c1cc(F)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-fluoro-5-nitrobenzoic acid?
The InChIKey is VIPUIECMSDQUIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4FNO4/c8-5-1-4(7(10)11)2-6(3-5)9(12)13/h1-3H,(H,10,11).
What are the key properties of 3-fluoro-5-nitrobenzoic acid?
3-fluoro-5-nitrobenzoic acid has a molecular weight of 185.11 g/mol, XLogP of 1.43, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-nitrobenzoic acid is sourced from PubChem (CID 2759047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).